5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C13H19N3S — CID 82270080

IUPAC5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C(CC)CC)cc2n1
InChIInChI=1S/C13H19N3S/c1-4-9(5-2)11-8-12-14-10(6-3)7-13(17)16(12)15-11/h7-9,15H,4-6H2,1-3H3
InChIKeyJEPZGFHMPHCGCQ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.86
Rot. Bonds4

About 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270080) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270080
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCc1cc(=S)n2[nH]c(C(CC)CC)cc2n1
InChIInChI=1S/C13H19N3S/c1-4-9(5-2)11-8-12-14-10(6-3)7-13(17)16(12)15-11/h7-9,15H,4-6H2,1-3H3
InChIKeyJEPZGFHMPHCGCQ-UHFFFAOYSA-N
XLogP3.86
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270080) is 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCc1cc(=S)n2[nH]c(C(CC)CC)cc2n1.
What is the InChIKey of 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is JEPZGFHMPHCGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-4-9(5-2)11-8-12-14-10(6-3)7-13(17)16(12)15-11/h7-9,15H,4-6H2,1-3H3.
What are the key properties of 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 249.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-pentan-3-yl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).